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MMsINC code: MMs01512517

Type: Neutral
Formula: C₁₈H₁₉Cl₃N₃O₃S+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl

InChI:

InChI=1/C18H18Cl3N3O3S/c19-13-1-4-15(5-2-13)28(26,27)24-9-7-23(8-10-24)12-18(25)22-14-3-6-16(20)17(21)11-14/h1-6,11H,7-10,12H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.738 kcal/mol

Physical Properties
Molecular Weight: 463.793 g/mol	logS: -5.52008	SlogP: 2.1747	Reactive groups: 0

Topological Properties
Globularity: 0.0865832	Sterimol/B1: 3.20699	Sterimol/B2: 4.82036	Sterimol/B3: 5.49588
Sterimol/B4: 5.93391	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 675.413	Positive charged surface: 310.07	Negative charged surface: 365.343	Volume: 383.875
Hydrophobic surface: 554.437	Hydrophilic surface: 120.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01512518
ENAMINE-ZINC03567902